4-[[1-[[1-[2-[[1-(4-nitroanilino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

C26H36N6O9 — CID 155886339

About 4-[[1-[[1-[2-[[1-(4-nitroanilino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

4-[[1-[[1-[2-[[1-(4-nitroanilino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 155886339) has the molecular formula C26H36N6O9 and a molecular weight of 576.61 g/mol. Its IUPAC name is 4-[[1-[[1-[2-[[1-(4-nitroanilino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[1-[[1-[2-[[1-(4-nitroanilino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 155886339
• Molecular Formula: C26H36N6O9
• Molecular Weight: 576.61 g/mol
• Exact Mass: 576.25
• IUPAC Name: 4-[[1-[[1-[2-[[1-(4-nitroanilino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CCCC(NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(C)NC(=O)CCC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C26H36N6O9/c1-4-6-19(24(37)29-17-8-10-18(11-9-17)32(40)41)30-25(38)20-7-5-14-31(20)26(39)16(3)28-23(36)15(2)27-21(33)12-13-22(34)35/h8-11,15-16,19-20H,4-7,12-14H2,1-3H3,(H,27,33)(H,28,36)(H,29,37)(H,30,38)(H,34,35)
• InChIKey: ZNWNJYFEOLWFHC-UHFFFAOYSA-N
• XLogP: 0.68
• TPSA: 217.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.61
LogP ≤ 5	0.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[[1-[2-[[1-(4-nitroanilino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-[[1-[[1-[2-[[1-(4-nitroanilino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 155886339) is 4-[[1-[[1-[2-[[1-(4-nitroanilino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[1-[[1-[2-[[1-(4-nitroanilino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-[[1-[[1-[2-[[1-(4-nitroanilino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is CCCC(NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(C)NC(=O)CCC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 4-[[1-[[1-[2-[[1-(4-nitroanilino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is ZNWNJYFEOLWFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O9/c1-4-6-19(24(37)29-17-8-10-18(11-9-17)32(40)41)30-25(38)20-7-5-14-31(20)26(39)16(3)28-23(36)15(2)27-21(33)12-13-22(34)35/h8-11,15-16,19-20H,4-7,12-14H2,1-3H3,(H,27,33)(H,28,36)(H,29,37)(H,30,38)(H,34,35).

What are the key properties of 4-[[1-[[1-[2-[[1-(4-nitroanilino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

4-[[1-[[1-[2-[[1-(4-nitroanilino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 576.61 g/mol, XLogP of 0.68, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[[1-[2-[[1-(4-nitroanilino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 155886339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).